(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one

C31H54O8Si — CID 44603582

IUPAC(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
SMILESCOCO[C@@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H]2O[C@H]2/C=C/[C@@H]2OC(C)(C)O[C@H]2/C=C/C[C@H](C)CC(=O)O1
InChIInChI=1S/C31H54O8Si/c1-21-12-11-13-24-25(39-31(6,7)38-24)15-14-23-27(36-23)18-28(37-29(32)17-21)26(34-20-33-8)16-22(2)19-35-40(9,10)30(3,4)5/h11,13-15,21-28H,12,16-20H2,1-10H3/b13-11+,15-14+/t21-,22+,23-,24-,25-,26-,27-,28-/m0/s1
InChIKeyLXJBRGGIZUUXPE-ZDGQLRMDSA-N
MW582.85 g/mol
LogP6.16
Rot. Bonds9

About (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one

(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one (PubChem CID 44603582) has the molecular formula C31H54O8Si and a molecular weight of 582.85 g/mol. Its IUPAC name is (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one.

Molecular Properties

Compound Name(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
PubChem CID44603582
Molecular FormulaC31H54O8Si
Molecular Weight582.85 g/mol
Exact Mass582.36
IUPAC Name(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one
SMILESCOCO[C@@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H]2O[C@H]2/C=C/[C@@H]2OC(C)(C)O[C@H]2/C=C/C[C@H](C)CC(=O)O1
InChIInChI=1S/C31H54O8Si/c1-21-12-11-13-24-25(39-31(6,7)38-24)15-14-23-27(36-23)18-28(37-29(32)17-21)26(34-20-33-8)16-22(2)19-35-40(9,10)30(3,4)5/h11,13-15,21-28H,12,16-20H2,1-10H3/b13-11+,15-14+/t21-,22+,23-,24-,25-,26-,27-,28-/m0/s1
InChIKeyLXJBRGGIZUUXPE-ZDGQLRMDSA-N
XLogP6.16
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.85
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one?
The IUPAC name of (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one (CID 44603582) is (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one.
What is the SMILES notation for (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one?
The canonical SMILES for (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one is COCO[C@@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H]2O[C@H]2/C=C/[C@@H]2OC(C)(C)O[C@H]2/C=C/C[C@H](C)CC(=O)O1.
What is the InChIKey of (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one?
The InChIKey is LXJBRGGIZUUXPE-ZDGQLRMDSA-N. The full InChI is InChI=1S/C31H54O8Si/c1-21-12-11-13-24-25(39-31(6,7)38-24)15-14-23-27(36-23)18-28(37-29(32)17-21)26(34-20-33-8)16-22(2)19-35-40(9,10)30(3,4)5/h11,13-15,21-28H,12,16-20H2,1-10H3/b13-11+,15-14+/t21-,22+,23-,24-,25-,26-,27-,28-/m0/s1.
What are the key properties of (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one?
(1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one has a molecular weight of 582.85 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,4S,6S,8S,12S,14E,16S)-8-[(1S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)-3-methylbutyl]-12,18,18-trimethyl-5,9,17,19-tetraoxatricyclo[14.3.0.04,6]nonadeca-2,14-dien-10-one is sourced from PubChem (CID 44603582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).